3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide

C26H27ClN2O3 — CID 42704771

IUPAC3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide
SMILESCC(C)(CCl)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H27ClN2O3/c1-26(2,18-27)25(31)29-22(17-19-11-5-3-6-12-19)24(30)28-21-15-9-10-16-23(21)32-20-13-7-4-8-14-20/h3-16,22H,17-18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyIASPUBJBJOZPMH-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.41
Rot. Bonds9

About 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide

3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide (PubChem CID 42704771) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide
PubChem CID42704771
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide
SMILESCC(C)(CCl)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H27ClN2O3/c1-26(2,18-27)25(31)29-22(17-19-11-5-3-6-12-19)24(30)28-21-15-9-10-16-23(21)32-20-13-7-4-8-14-20/h3-16,22H,17-18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyIASPUBJBJOZPMH-UHFFFAOYSA-N
XLogP5.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-amino-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]hexanamide
CID 42764519
[(2R)-1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]azanium
CID 6941208
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-(2-phenoxyphenyl)-3-phenylpropanamide
CID 94861057
2-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028
4-amino-2-methyl-N-(2-phenoxyphenyl)butanamide
CID 80541383
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 42725016
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
3-chloro-2,2-dimethyl-N-(3-phenoxyphenyl)propanamide
CID 63680730
N-(2-phenoxyphenyl)-2-phenylpropanamide
CID 2933761
N-[1-[2-(fluoromethoxy)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296459
N-[1-[benzyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]-3-chloro-2,2-dimethylpropanamide
CID 42704128
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide (CID 42704771) is 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide is CC(C)(CCl)C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide?
The InChIKey is IASPUBJBJOZPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-26(2,18-27)25(31)29-22(17-19-11-5-3-6-12-19)24(30)28-21-15-9-10-16-23(21)32-20-13-7-4-8-14-20/h3-16,22H,17-18H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide?
3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide has a molecular weight of 450.97 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[1-oxo-1-(2-phenoxyanilino)-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 42704771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).